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Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid Receptors
Alchemical Grid Dock (AlGDock) is open-source software designed to compute the binding potential of mean force (BPMF) - the binding free energy between a flexible ligand and a rigid receptor for a small organic ligand and a biological macromolecule. Multiple BPMFs can be used to rigorously compute b...
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| Vydáno v: | J Comput Chem |
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| Hlavní autor: | |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2019
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7263302/ https://ncbi.nlm.nih.gov/pubmed/31397498 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26036 |
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